Comparison of activity coefficient models for electrolyte systems

Yi Lin; Antoon ten Kate; Miranda Mooijer; Javier Delgado; Philip Loldrup Fosbøl; Kaj Thomsen

doi:10.1002/aic.12040

Comparison of activity coefficient models for electrolyte systems

Yi Lin, Antoon ten Kate, Miranda Mooijer, Javier Delgado, Philip Loldrup Fosbøl, Kaj Thomsen

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

Three activity coefficient models for electrolyte solutions were evaluated and compared. The activity coefficient models are: The electrolyte NRTL model (ElecNRTL) by Aspentech, the mixed solvent electrolyte model (MSE) by OLI Systems Inc., and the Extended UNIQUAC model from the Technical University of Denmark (DTU). Test systems containing a single salt (NaCl), multiple salts, and mixed solvent aqueous electrolyte solutions were chosen. The performance of the activity coefficient models were compared regarding the accuracy of solid-liquid and vapor-liquid equilibrium calculations for the test systems.

Original language	English
Journal	A I Ch E Journal
Volume	56
Issue number	5
Pages (from-to)	1334-1351
ISSN	0001-1541
DOIs	https://doi.org/10.1002/aic.12040
Publication status	Published - 2010

Keywords

process
thermodynamics/classical
crystallization
simulation

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abstract = "Three activity coefficient models for electrolyte solutions were evaluated and compared. The activity coefficient models are: The electrolyte NRTL model (ElecNRTL) by Aspentech, the mixed solvent electrolyte model (MSE) by OLI Systems Inc., and the Extended UNIQUAC model from the Technical University of Denmark (DTU). Test systems containing a single salt (NaCl), multiple salts, and mixed solvent aqueous electrolyte solutions were chosen. The performance of the activity coefficient models were compared regarding the accuracy of solid-liquid and vapor-liquid equilibrium calculations for the test systems.",

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T1 - Comparison of activity coefficient models for electrolyte systems

AU - Lin, Yi

AU - ten Kate, Antoon

AU - Mooijer, Miranda

AU - Delgado, Javier

AU - Fosbøl, Philip Loldrup

AU - Thomsen, Kaj

PY - 2010

Y1 - 2010

N2 - Three activity coefficient models for electrolyte solutions were evaluated and compared. The activity coefficient models are: The electrolyte NRTL model (ElecNRTL) by Aspentech, the mixed solvent electrolyte model (MSE) by OLI Systems Inc., and the Extended UNIQUAC model from the Technical University of Denmark (DTU). Test systems containing a single salt (NaCl), multiple salts, and mixed solvent aqueous electrolyte solutions were chosen. The performance of the activity coefficient models were compared regarding the accuracy of solid-liquid and vapor-liquid equilibrium calculations for the test systems.

AB - Three activity coefficient models for electrolyte solutions were evaluated and compared. The activity coefficient models are: The electrolyte NRTL model (ElecNRTL) by Aspentech, the mixed solvent electrolyte model (MSE) by OLI Systems Inc., and the Extended UNIQUAC model from the Technical University of Denmark (DTU). Test systems containing a single salt (NaCl), multiple salts, and mixed solvent aqueous electrolyte solutions were chosen. The performance of the activity coefficient models were compared regarding the accuracy of solid-liquid and vapor-liquid equilibrium calculations for the test systems.

KW - process

KW - thermodynamics/classical

KW - crystallization

KW - simulation

U2 - 10.1002/aic.12040

DO - 10.1002/aic.12040

M3 - Journal article

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VL - 56

SP - 1334

EP - 1351

JO - A I Ch E Journal

JF - A I Ch E Journal

IS - 5

ER -

Comparison of activity coefficient models for electrolyte systems

Abstract

Keywords

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